[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

C21H28N2O3S2 — CID 8959548

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCC1CCN(C(=S)SCC(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C21H28N2O3S2/c1-14-8-10-23(11-9-14)21(27)28-13-19(24)26-15(2)20(25)22-18-7-6-16-4-3-5-17(16)12-18/h6-7,12,14-15H,3-5,8-11,13H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyHXGUFUBAESPVPM-HNNXBMFYSA-N
MW420.60 g/mol
LogP3.80
Rot. Bonds5

About [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (PubChem CID 8959548) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
PubChem CID8959548
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCC1CCN(C(=S)SCC(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C21H28N2O3S2/c1-14-8-10-23(11-9-14)21(27)28-13-19(24)26-15(2)20(25)22-18-7-6-16-4-3-5-17(16)12-18/h6-7,12,14-15H,3-5,8-11,13H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyHXGUFUBAESPVPM-HNNXBMFYSA-N
XLogP3.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722179
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722218
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 55423853
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8959525
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722211
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 55404632
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722135
[1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-acetamidopropanoate
CID 45354771
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 8982293
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383060
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738665
(2S)-2-(2,3-dihydro-1H-inden-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 35329051

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (CID 8959548) is [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is CC1CCN(C(=S)SCC(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)CC1.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The InChIKey is HXGUFUBAESPVPM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N2O3S2/c1-14-8-10-23(11-9-14)21(27)28-13-19(24)26-15(2)20(25)22-18-7-6-16-4-3-5-17(16)12-18/h6-7,12,14-15H,3-5,8-11,13H2,1-2H3,(H,22,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate has a molecular weight of 420.60 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is sourced from PubChem (CID 8959548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).